UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40772074
40772074

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Popular Name: (4R)-8-fluoro-N-[2-(4-methyl-1-piperidyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[2-(4-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 9.29 -39.87 2 2 1 16 309.474 4 ↓

Analogs

40772071
40772071

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Popular Name: (4S)-8-fluoro-N-[2-(4-methyl-1-piperidyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[2-(4-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 9.62 -43.97 2 2 1 16 309.474 4 ↓

Analogs

40772089
40772089
49574957
49574957
49574958
49574958

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Popular Name: (4R)-6-chloro-N-[2-(4-methyl-1-piperidyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(4-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 9.75 -35.24 2 2 1 16 325.929 4 ↓

Analogs

49574957
49574957
49574958
49574958
40772086
40772086

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[2-(4-methyl-1-piperidyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(4-methyl-1-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.13 10.1 -39.13 2 2 1 16 325.929 4 ↓

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862
45692936
45692936

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Popular Name: (4R)-8-fluoro-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1S)-1-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 10.02 -133.86 3 2 2 21 310.482 4 ↓
Hi High (pH 8-9.5) 2.68 8.27 -44.27 2 2 1 20 309.474 4 ↓
Mid Mid (pH 6-8) 2.68 9.3 -44.46 2 2 1 16 309.474 4 ↓

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862
45692936
45692936

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-8-fluoro-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4R)-8-fluoro-N-[(1R)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 10.4 -130.16 3 2 2 21 310.482 4 ↓
Hi High (pH 8-9.5) 2.68 8.47 -46.53 2 2 1 20 309.474 4 ↓
Mid Mid (pH 6-8) 2.68 9.6 -39.93 2 2 1 16 309.474 4 ↓

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862
45692936
45692936

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1S)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 10.4 -130.21 3 2 2 21 310.482 4 ↓
Hi High (pH 8-9.5) 2.68 8.58 -46.59 2 2 1 20 309.474 4 ↓
Mid Mid (pH 6-8) 2.68 9.68 -42.82 2 2 1 16 309.474 4 ↓

Analogs

44686857
44686857
44686859
44686859
44686860
44686860
44686862
44686862

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-8-fluoro-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4S)-8-fluoro-N-[(1R)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 10.07 -133.91 3 2 2 21 310.482 4 ↓
Hi High (pH 8-9.5) 2.68 8.24 -44.25 2 2 1 20 309.474 4 ↓
Mid Mid (pH 6-8) 2.68 9.79 -40.89 2 2 1 16 309.474 4 ↓

Analogs

45692966
45692966
45692969
45692969
45692972
45692972
45692974
45692974

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1S)-1-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 10.48 -125.26 3 2 2 21 326.937 4 ↓
Hi High (pH 8-9.5) 3.22 8.74 -37.99 2 2 1 20 325.929 4 ↓
Mid Mid (pH 6-8) 3.22 9.77 -38.43 2 2 1 16 325.929 4 ↓

Analogs

45692966
45692966
45692969
45692969
45692972
45692972
45692974
45692974

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[(1R)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 11.16 -122.98 3 2 2 21 326.937 4 ↓
Hi High (pH 8-9.5) 3.22 9.31 -37.72 2 2 1 20 325.929 4 ↓
Mid Mid (pH 6-8) 3.22 10.04 -35.1 2 2 1 16 325.929 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1S)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 11.14 -122.92 3 2 2 21 326.937 4 ↓
Hi High (pH 8-9.5) 3.22 9.34 -37.7 2 2 1 20 325.929 4 ↓
Mid Mid (pH 6-8) 3.22 10.31 -38.94 2 2 1 16 325.929 4 ↓

Analogs

45692966
45692966
45692969
45692969
45692972
45692972
45692974
45692974

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[(1R)-1-methyl-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 10.53 -125.25 3 2 2 21 326.937 4 ↓
Hi High (pH 8-9.5) 3.22 8.71 -37.97 2 2 1 20 325.929 4 ↓
Mid Mid (pH 6-8) 3.22 10.27 -35.11 2 2 1 16 325.929 4 ↓

Analogs

40772086
40772086
40772089
40772089

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-chloro-N-[2-(1-piperidyl)ethyl]thiochroman-4-amine (4R)-6-chloro-N-[2-(1-piperidyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.5 -38.2 2 2 1 16 311.902 4 ↓
Mid Mid (pH 6-8) 2.89 10.31 -128.2 3 2 2 21 312.91 4 ↓

Analogs

40772086
40772086
40772089
40772089

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-chloro-N-[2-(1-piperidyl)ethyl]thiochroman-4-amine (4S)-6-chloro-N-[2-(1-piperidyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 9.13 -34.21 2 2 1 16 311.902 4 ↓
Mid Mid (pH 6-8) 2.89 10.32 -128.21 3 2 2 21 312.91 4 ↓

Parameters Provided:

ring.id = 518162
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 518162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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